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Changes needed to compile LAMMPS with latest Kokkos develop

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This commit is contained in:
Stan Moore
2022-02-01 15:00:40 -07:00
committed by Axel Kohlmeyer
parent 8acba74c4d
commit 8ac0ec6473
3 changed files with 16 additions and 16 deletions
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2
src/KOKKOS/nbin_ssa_kokkos.cpp
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@ -142,7 +142,7 @@ void NBinSSAKokkos<DeviceType>::bin_atoms()
k_gbincount.sync<DeviceType>();
ghosts_per_gbin = 0;
NPairSSAKokkosBinIDGhostsFunctor<DeviceType> f(*this);
Kokkos::parallel_reduce(Kokkos::RangePolicy<LMPDeviceType>(nlocal,nall), f, ghosts_per_gbin);
Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType>(nlocal,nall), f, ghosts_per_gbin);
}
// actually bin the ghost atoms

26
src/KOKKOS/pair_kokkos.h
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@ -263,7 +263,7 @@ struct PairComputeFunctor {
// Loop over neighbors of one atom without coulomb interaction
// This function is called in parallel
KOKKOS_FUNCTION
void compute_item_team(Kokkos::TeamPolicy<>::member_type team,
void compute_item_team(typename Kokkos::TeamPolicy<device_type>::member_type team,
const NeighListKokkos<device_type> &list, const NoCoulTag&) const {
const int inum = team.league_size();
@ -319,7 +319,7 @@ struct PairComputeFunctor {
// Loop over neighbors of one atom with coulomb interaction
// This function is called in parallel
KOKKOS_FUNCTION
void compute_item_team(Kokkos::TeamPolicy<>::member_type team,
void compute_item_team(typename Kokkos::TeamPolicy<device_type>::member_type team,
const NeighListKokkos<device_type> &list, const CoulTag& ) const {
const int inum = team.league_size();
@ -380,7 +380,7 @@ struct PairComputeFunctor {
// Loop over neighbors of one atom without coulomb interaction
// This function is called in parallel
KOKKOS_FUNCTION
EV_FLOAT compute_item_team_ev(Kokkos::TeamPolicy<>::member_type team,
EV_FLOAT compute_item_team_ev(typename Kokkos::TeamPolicy<device_type>::member_type team,
const NeighListKokkos<device_type> &list, const NoCoulTag&) const {
EV_FLOAT ev;
@ -475,7 +475,7 @@ struct PairComputeFunctor {
// Loop over neighbors of one atom with coulomb interaction
// This function is called in parallel
KOKKOS_FUNCTION
EV_FLOAT compute_item_team_ev(Kokkos::TeamPolicy<>::member_type team,
EV_FLOAT compute_item_team_ev(typename Kokkos::TeamPolicy<device_type>::member_type team,
const NeighListKokkos<device_type> &list, const CoulTag& ) const {
EV_FLOAT ev;
@ -684,12 +684,12 @@ struct PairComputeFunctor {
}
KOKKOS_INLINE_FUNCTION
void operator()(const typename Kokkos::TeamPolicy<>::member_type& team) const {
void operator()(const typename Kokkos::TeamPolicy<device_type>::member_type& team) const {
compute_item_team(team,list,typename DoCoul<PairStyle::COUL_FLAG>::type());
}
KOKKOS_INLINE_FUNCTION
void operator()(const typename Kokkos::TeamPolicy<>::member_type& team, value_type &energy_virial) const {
void operator()(const typename Kokkos::TeamPolicy<device_type>::member_type& team, value_type &energy_virial) const {
energy_virial += compute_item_team_ev(team,list,typename DoCoul<PairStyle::COUL_FLAG>::type());
}
};
@ -711,7 +711,7 @@ EV_FLOAT pair_compute_neighlist (PairStyle* fpair, typename std::enable_if<!((NE
return ev;
}
template<class FunctorStyle>
template<class DeviceType, class FunctorStyle>
int GetTeamSize(FunctorStyle& KOKKOS_GPU_ARG(functor), int KOKKOS_GPU_ARG(inum),
int KOKKOS_GPU_ARG(reduce_flag), int team_size, int KOKKOS_GPU_ARG(vector_length)) {
@ -719,9 +719,9 @@ int GetTeamSize(FunctorStyle& KOKKOS_GPU_ARG(functor), int KOKKOS_GPU_ARG(inum),
int team_size_max;
if (reduce_flag)
team_size_max = Kokkos::TeamPolicy<>(inum,Kokkos::AUTO).team_size_max(functor,Kokkos::ParallelReduceTag());
team_size_max = Kokkos::TeamPolicy<DeviceType>(inum,Kokkos::AUTO).team_size_max(functor,Kokkos::ParallelReduceTag());
else
team_size_max = Kokkos::TeamPolicy<>(inum,Kokkos::AUTO).team_size_max(functor,Kokkos::ParallelForTag());
team_size_max = Kokkos::TeamPolicy<DeviceType>(inum,Kokkos::AUTO).team_size_max(functor,Kokkos::ParallelForTag());
if (team_size*vector_length > team_size_max)
team_size = team_size_max/vector_length;
@ -746,14 +746,14 @@ EV_FLOAT pair_compute_neighlist (PairStyle* fpair, typename std::enable_if<(NEIG
if (fpair->atom->ntypes > MAX_TYPES_STACKPARAMS) {
PairComputeFunctor<PairStyle,NEIGHFLAG,false,Specialisation > ff(fpair,list);
atoms_per_team = GetTeamSize(ff, list->inum, (fpair->eflag || fpair->vflag), atoms_per_team, vector_length);
Kokkos::TeamPolicy<Kokkos::IndexType<int> > policy(list->inum,atoms_per_team,vector_length);
atoms_per_team = GetTeamSize<typename PairStyle::device_type>(ff, list->inum, (fpair->eflag || fpair->vflag), atoms_per_team, vector_length);
Kokkos::TeamPolicy<typename PairStyle::device_type,Kokkos::IndexType<int> > policy(list->inum,atoms_per_team,vector_length);
if (fpair->eflag || fpair->vflag) Kokkos::parallel_reduce(policy,ff,ev);
else Kokkos::parallel_for(policy,ff);
} else {
PairComputeFunctor<PairStyle,NEIGHFLAG,true,Specialisation > ff(fpair,list);
atoms_per_team = GetTeamSize(ff, list->inum, (fpair->eflag || fpair->vflag), atoms_per_team, vector_length);
Kokkos::TeamPolicy<Kokkos::IndexType<int> > policy(list->inum,atoms_per_team,vector_length);
atoms_per_team = GetTeamSize<typename PairStyle::device_type>(ff, list->inum, (fpair->eflag || fpair->vflag), atoms_per_team, vector_length);
Kokkos::TeamPolicy<typename PairStyle::device_type,Kokkos::IndexType<int> > policy(list->inum,atoms_per_team,vector_length);
if (fpair->eflag || fpair->vflag) Kokkos::parallel_reduce(policy,ff,ev);
else Kokkos::parallel_for(policy,ff);
}

4
src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp
View File

@ -669,7 +669,7 @@ int PairMultiLucyRXKokkos<DeviceType>::pack_forward_comm_kokkos(int n, DAT::tdua
d_sendlist = k_sendlist.view<DeviceType>();
iswap = iswap_in;
v_buf = buf.view<DeviceType>();
Kokkos::parallel_for(Kokkos::RangePolicy<LMPDeviceType, TagPairMultiLucyRXPackForwardComm>(0,n),*this);
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairMultiLucyRXPackForwardComm>(0,n),*this);
return n;
}
@ -687,7 +687,7 @@ void PairMultiLucyRXKokkos<DeviceType>::unpack_forward_comm_kokkos(int n, int fi
{
first = first_in;
v_buf = buf.view<DeviceType>();
Kokkos::parallel_for(Kokkos::RangePolicy<LMPDeviceType, TagPairMultiLucyRXUnpackForwardComm>(0,n),*this);
Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairMultiLucyRXUnpackForwardComm>(0,n),*this);
atomKK->modified(execution_space,DPDRHO_MASK); // needed for auto_sync
}